4-(3,4,5-Trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

Details

• Internal ID: 8feab31f-d9d3-4745-8f66-707f5023e478
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: 4-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)C2C3COCC3CO2
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)C2C3COCC3CO2
• InChI: InChI=1S/C15H20O5/c1-16-12-4-9(5-13(17-2)15(12)18-3)14-11-8-19-6-10(11)7-20-14/h4-5,10-11,14H,6-8H2,1-3H3
• InChI Key: UVZSIXCKTWPZPS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.8589	85.89%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6952	69.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9435	94.35%
OATP1B3 inhibitior	+	0.9753	97.53%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6403	64.03%
P-glycoprotein inhibitior	-	0.8801	88.01%
P-glycoprotein substrate	-	0.9188	91.88%
CYP3A4 substrate	-	0.5175	51.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4686	46.86%
CYP3A4 inhibition	+	0.5060	50.60%
CYP2C9 inhibition	-	0.5504	55.04%
CYP2C19 inhibition	+	0.6821	68.21%
CYP2D6 inhibition	-	0.8505	85.05%
CYP1A2 inhibition	+	0.5298	52.98%
CYP2C8 inhibition	-	0.6182	61.82%
CYP inhibitory promiscuity	+	0.7036	70.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9008	90.08%
Carcinogenicity (trinary)	Non-required	0.4999	49.99%
Eye corrosion	-	0.9755	97.55%
Eye irritation	-	0.6503	65.03%
Skin irritation	-	0.8286	82.86%
Skin corrosion	-	0.9708	97.08%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7126	71.26%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.6330	63.30%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8534	85.34%
Acute Oral Toxicity (c)	III	0.5999	59.99%
Estrogen receptor binding	-	0.4850	48.50%
Androgen receptor binding	+	0.5592	55.92%
Thyroid receptor binding	+	0.5766	57.66%
Glucocorticoid receptor binding	-	0.4734	47.34%
Aromatase binding	-	0.6503	65.03%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7968	79.68%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8881	88.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.29%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.99%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.17%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.84%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.23%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.81%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.26%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.28%	94.00%
CHEMBL4302	P08183	P-glycoprotein 1	83.02%	92.98%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.65%	95.56%

Plants that contains it

• Syzygium cumini

Cross-Links

• PubChem: 163070533
• LOTUS: LTS0002458
• wikiData: Q105280223